ethyl 2-methylimino-4-oxopentanoate

C8H13NO3 — CID 23397408

IUPACethyl 2-methylimino-4-oxopentanoate
SMILESCCOC(=O)/C(CC(C)=O)=N/C
InChIInChI=1S/C8H13NO3/c1-4-12-8(11)7(9-3)5-6(2)10/h4-5H2,1-3H3/b9-7+
InChIKeyVVBZMSSAQNAJFD-VQHVLOKHSA-N
MW171.20 g/mol
LogP0.60
Rot. Bonds4

About ethyl 2-methylimino-4-oxopentanoate

ethyl 2-methylimino-4-oxopentanoate (PubChem CID 23397408) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl 2-methylimino-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-methylimino-4-oxopentanoate
PubChem CID23397408
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl 2-methylimino-4-oxopentanoate
SMILESCCOC(=O)/C(CC(C)=O)=N/C
InChIInChI=1S/C8H13NO3/c1-4-12-8(11)7(9-3)5-6(2)10/h4-5H2,1-3H3/b9-7+
InChIKeyVVBZMSSAQNAJFD-VQHVLOKHSA-N
XLogP0.60
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylimino-4-oxopentanoate?
The IUPAC name of ethyl 2-methylimino-4-oxopentanoate (CID 23397408) is ethyl 2-methylimino-4-oxopentanoate.
What is the SMILES notation for ethyl 2-methylimino-4-oxopentanoate?
The canonical SMILES for ethyl 2-methylimino-4-oxopentanoate is CCOC(=O)/C(CC(C)=O)=N/C.
What is the InChIKey of ethyl 2-methylimino-4-oxopentanoate?
The InChIKey is VVBZMSSAQNAJFD-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-12-8(11)7(9-3)5-6(2)10/h4-5H2,1-3H3/b9-7+.
What are the key properties of ethyl 2-methylimino-4-oxopentanoate?
ethyl 2-methylimino-4-oxopentanoate has a molecular weight of 171.20 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylimino-4-oxopentanoate is sourced from PubChem (CID 23397408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).